2-({5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid

• ChemBase ID: 828032
• Molecular Formular: C12H17N5O2S
• Molecular Mass: 295.36068
• Monoisotopic Mass: 295.11029581
• SMILES: n1(c(nnc1CCc1c([nH]nc1C)C)SCC(=O)O)C
• Canonical SMILES: OC(=O)CSc1nnc(n1C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C12H17N5O2S/c1-7-9(8(2)14-13-7)4-5-10-15-16-12(17(10)3)20-6-11(18)19/h4-6H2,1-3H3,(H,13,14)(H,18,19)
• InChIKey: UOKBSFRLSAPFKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid
• IUPAC Traditional name: ({5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl}sulfanyl)acetic acid
• Synonyms: ({5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7914312
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3754351
• LogD (pH = 7.4): -2.7454402
• Log P: -0.11556128
• Molar Refractivity: 79.7823 cm^3
• Polarizability: 28.835781 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.52
• LOG S: -2.26
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6